change setup_parameters to print_parameters

Author: mohanchen

source/source_esolver/esolver_gets.cpp

@@ -43,7 +43,7 @@ void ESolver_GetS::before_all_runners(UnitCell& ucell, const Input_para& inp)
     this->kv.set(ucell, ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
-    ModuleIO::setup_parameters(ucell, this->kv);
+    ModuleIO::print_parameters(ucell, this->kv, inp);
 
     // 2) init ElecState
     // autoset nbands in ElecState, it should before basis_init (for Psi 2d division)

source/source_esolver/esolver_ks.cpp

@@ -59,11 +59,11 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     classname = "ESolver_KS";
     basisname = "";
 
-    scf_thr = inp.scf_thr;
-    scf_ene_thr = inp.scf_ene_thr;
-    maxniter = inp.scf_nmax;
-    niter = maxniter;
-    drho = 0.0;
+    this->scf_thr = inp.scf_thr;
+    this->scf_ene_thr = inp.scf_ene_thr;
+    this->maxniter = inp.scf_nmax;
+    this->niter = maxniter;
+    this->drho = 0.0;
 
     std::string fft_device = inp.device;
 
@@ -82,8 +82,9 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
 #endif
 
     pw_wfc = new ModulePW::PW_Basis_K_Big(fft_device, fft_precision);
-    ModulePW::PW_Basis_K_Big* tmp = static_cast<ModulePW::PW_Basis_K_Big*>(pw_wfc);
 
+    // for LCAO calculations, we need to set bx, by, and bz
+    ModulePW::PW_Basis_K_Big* tmp = static_cast<ModulePW::PW_Basis_K_Big*>(pw_wfc);
     tmp->setbxyz(inp.bx, inp.by, inp.bz);
 
     //! 4) setup charge mixing
@@ -117,7 +118,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
     //! 9) print information
-    ModuleIO::setup_parameters(ucell, this->kv);
+    ModuleIO::print_parameters(ucell, this->kv, inp);
 
     //! 10) setup plane wave for electronic wave functions
     ModuleESolver::pw_setup(inp, ucell, *this->pw_rho, this->kv, *this->pw_wfc);

source/source_esolver/esolver_of.cpp

@@ -93,7 +93,7 @@ void ESolver_OF::before_all_runners(UnitCell& ucell, const Input_para& inp)
 
     // print information
     // mohan add 2021-01-30
-    ModuleIO::setup_parameters(ucell, kv);
+    ModuleIO::print_parameters(ucell, kv, inp);
 
     // initialize the real-space uniform grid for FFT and parallel
     // distribution of plane waves

source/source_estate/module_charge/charge_mixing.cpp

@@ -8,12 +8,23 @@
 
 Charge_Mixing::Charge_Mixing()
 {
+    this->mixing = nullptr;
+    this->mixing_highf = nullptr;
 }
 
 Charge_Mixing::~Charge_Mixing()
 {
-    delete this->mixing;
-    delete this->mixing_highf;
+    if(this->mixing != nullptr)
+	{
+		delete this->mixing;
+		this->mixing = nullptr;
+	}
+
+	if(this->mixing_highf != nullptr)
+	{
+		delete this->mixing_highf;
+        this->mixing_highf = nullptr;
+	}
 }
 
 void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,

source/source_io/print_info.cpp

@@ -7,36 +7,39 @@
 namespace ModuleIO
 {
 
-void setup_parameters(UnitCell& ucell, K_Vectors& kv)
+void print_parameters(
+	const UnitCell& ucell, 
+	K_Vectors& kv,
+    const Input_para& inp)
 {
-    ModuleBase::TITLE("ModuleIO", "setup_parameters");
-
-	if(PARAM.inp.calculation=="scf" 
-			|| PARAM.inp.calculation=="relax" 
-			|| PARAM.inp.calculation=="cell-relax" 
-			|| PARAM.inp.calculation=="nscf"
-			|| PARAM.inp.calculation=="get_pchg" 
-			|| PARAM.inp.calculation=="get_wf" 
-			|| PARAM.inp.calculation=="md")
+    ModuleBase::TITLE("ModuleIO", "print_parameters");
+
+	if(inp.calculation=="scf" 
+			|| inp.calculation=="relax" 
+			|| inp.calculation=="cell-relax" 
+			|| inp.calculation=="nscf"
+			|| inp.calculation=="get_pchg" 
+			|| inp.calculation=="get_wf" 
+			|| inp.calculation=="md")
 	{
 		std::cout << " ---------------------------------------------------------" << std::endl;
-		if(PARAM.inp.calculation=="scf")
+		if(inp.calculation=="scf")
 		{
 			std::cout << " Self-consistent calculations for electrons" << std::endl;
 		}
-		else if(PARAM.inp.calculation=="test")
+		else if(inp.calculation=="test")
 		{
 			std::cout << " Test run" << std::endl;
 		}
-		if(PARAM.inp.calculation=="relax")
+		if(inp.calculation=="relax")
 		{
             std::cout << " Ion relaxation calculations" << std::endl;
 		}
-        if(PARAM.inp.calculation=="cell-relax")
+        if(inp.calculation=="cell-relax")
         {
             std::cout << " Cell relaxation calculations" << std::endl;
         }
-		if(PARAM.inp.calculation=="md")
+		if(inp.calculation=="md")
 		{
 			std::cout << " Molecular Dynamics simulations" << std::endl;
 
@@ -79,12 +82,12 @@ void setup_parameters(UnitCell& ucell, K_Vectors& kv)
 		     << std::setw(12) << "PROCESSORS"
              << std::setw(12) << "THREADS";
 
-		const bool orbinfo = (PARAM.inp.basis_type=="lcao" || PARAM.inp.basis_type=="lcao_in_pw" 
-						  || (PARAM.inp.basis_type=="pw" && PARAM.inp.init_wfc.substr(0, 3) == "nao"));
+		const bool orbinfo = (inp.basis_type=="lcao" || inp.basis_type=="lcao_in_pw" 
+						  || (inp.basis_type=="pw" && inp.init_wfc.substr(0, 3) == "nao"));
 		if (orbinfo) { std::cout << std::setw(12) << "NBASE"; }
 
 		std::cout << std::endl;
-		std::cout << " " << std::setw(8) << PARAM.inp.nspin;
+		std::cout << " " << std::setw(8) << inp.nspin;
 
 		if(PARAM.globalv.gamma_only_local)
 		{
@@ -105,15 +108,15 @@ void setup_parameters(UnitCell& ucell, K_Vectors& kv)
 
 
 		std::cout << " ---------------------------------------------------------" << std::endl;
-		if(PARAM.inp.basis_type == "lcao")
+		if(inp.basis_type == "lcao")
 		{
 			std::cout << " Use Systematically Improvable Atomic bases" << std::endl;
 		}
-		else if(PARAM.inp.basis_type == "lcao_in_pw")
+		else if(inp.basis_type == "lcao_in_pw")
 		{
 			std::cout << " Expand Atomic bases into plane waves" << std::endl;
 		}
-		else if(PARAM.inp.basis_type == "pw")
+		else if(inp.basis_type == "pw")
 		{
 			std::cout << " Use plane wave basis" << std::endl;
 		}

source/source_io/print_info.h

@@ -15,7 +15,11 @@ namespace ModuleIO
 {
 
 // print out to screen about the readin parameters
-void setup_parameters(UnitCell& ucell, K_Vectors& kv);
+void print_parameters(
+	const UnitCell& ucell, 
+	K_Vectors& kv,
+    const Input_para& inp);
+
 void print_time(time_t& time_start, time_t& time_finish);
 void print_screen(const int& stress_step, const int& force_step, const int& istep);
 //! Print charge density using FFT

source/source_lcao/module_lr/esolver_lrtd_lcao.cpp

@@ -319,7 +319,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
     }
     this->kv.set(ucell,ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
-    ModuleIO::setup_parameters(ucell, this->kv);
+    ModuleIO::print_parameters(ucell, this->kv, inp);
 
     this->parameter_check();